MMsINC Database Search


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MMsINC code: MMs03259888

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

Oc1cc(ccc1)C1N(C(=O)C(=O)C1C(=O)c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C23H18N2O4/c1-14-7-9-15(10-8-14)21(27)19-20(16-4-2-6-18(26)12-16)25(23(29)22(19)28)17-5-3-11-24-13-17/h2-13,19-20,26H,1H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.688 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.43863	SlogP: 3.34722	Reactive groups: 0

Topological Properties
Globularity: 0.131727	Sterimol/B1: 3.06829	Sterimol/B2: 5.08182	Sterimol/B3: 5.43007
Sterimol/B4: 6.11253	Sterimol/L: 16.5562

Surface and Volume Properties
Accessible surface: 585.215	Positive charged surface: 347.983	Negative charged surface: 237.232	Volume: 355
Hydrophobic surface: 427.298	Hydrophilic surface: 157.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.